2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide

C16H25N3O3 — CID 166115317

IUPAC2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide
SMILESCC#CC(=O)N(C)CCC1CCN(C(C(N)=O)C(C)C)C1=O
InChIInChI=1S/C16H25N3O3/c1-5-6-13(20)18(4)9-7-12-8-10-19(16(12)22)14(11(2)3)15(17)21/h11-12,14H,7-10H2,1-4H3,(H2,17,21)
InChIKeyWQIKUMQWNWKYFE-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.22
Rot. Bonds6

About 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide

2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide (PubChem CID 166115317) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide
PubChem CID166115317
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide
SMILESCC#CC(=O)N(C)CCC1CCN(C(C(N)=O)C(C)C)C1=O
InChIInChI=1S/C16H25N3O3/c1-5-6-13(20)18(4)9-7-12-8-10-19(16(12)22)14(11(2)3)15(17)21/h11-12,14H,7-10H2,1-4H3,(H2,17,21)
InChIKeyWQIKUMQWNWKYFE-UHFFFAOYSA-N
XLogP0.22
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide?
The IUPAC name of 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide (CID 166115317) is 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide?
The canonical SMILES for 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide is CC#CC(=O)N(C)CCC1CCN(C(C(N)=O)C(C)C)C1=O.
What is the InChIKey of 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide?
The InChIKey is WQIKUMQWNWKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-6-13(20)18(4)9-7-12-8-10-19(16(12)22)14(11(2)3)15(17)21/h11-12,14H,7-10H2,1-4H3,(H2,17,21).
What are the key properties of 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide?
2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide has a molecular weight of 307.39 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[but-2-ynoyl(methyl)amino]ethyl]-2-oxopyrrolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 166115317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).